3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide

C25H25BrN2O3 — CID 17235626

IUPAC3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(NC(=O)Cc3ccccc3)c2)cc1Br
InChIInChI=1S/C25H25BrN2O3/c1-2-3-14-31-23-13-12-19(16-22(23)26)25(30)28-21-11-7-10-20(17-21)27-24(29)15-18-8-5-4-6-9-18/h4-13,16-17H,2-3,14-15H2,1H3,(H,27,29)(H,28,30)
InChIKeyOGUUHXQSWVVGQV-UHFFFAOYSA-N
MW481.39 g/mol
LogP6.06
Rot. Bonds9

About 3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide

3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide (PubChem CID 17235626) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
PubChem CID17235626
Molecular FormulaC25H25BrN2O3
Molecular Weight481.39 g/mol
Exact Mass480.10
IUPAC Name3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(NC(=O)Cc3ccccc3)c2)cc1Br
InChIInChI=1S/C25H25BrN2O3/c1-2-3-14-31-23-13-12-19(16-22(23)26)25(30)28-21-11-7-10-20(17-21)27-24(29)15-18-8-5-4-6-9-18/h4-13,16-17H,2-3,14-15H2,1H3,(H,27,29)(H,28,30)
InChIKeyOGUUHXQSWVVGQV-UHFFFAOYSA-N
XLogP6.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
CID 4955723
3-bromo-4-(2-methoxyethoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235893
3-bromo-4-butoxy-N-(3-carbamoylphenyl)benzamide
CID 26160564
N-(3-acetamidophenyl)-3-bromo-4-(2-phenylethoxy)benzamide
CID 17189867
3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 17189252
3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17067024
N-(3-benzamidophenyl)-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17234914
3-bromo-4-hexoxy-N-(3-methylphenyl)benzamide
CID 4959421
3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123597
3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide
CID 17189283
3-bromo-4-hexoxy-N'-(2-phenylacetyl)benzohydrazide
CID 4959610
3-bromo-N-[3-(phenylcarbamoyl)phenyl]-4-(2-phenylethoxy)benzamide
CID 54781131

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide (CID 17235626) is 3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide is CCCCOc1ccc(C(=O)Nc2cccc(NC(=O)Cc3ccccc3)c2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide?
The InChIKey is OGUUHXQSWVVGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O3/c1-2-3-14-31-23-13-12-19(16-22(23)26)25(30)28-21-11-7-10-20(17-21)27-24(29)15-18-8-5-4-6-9-18/h4-13,16-17H,2-3,14-15H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide?
3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide has a molecular weight of 481.39 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide is sourced from PubChem (CID 17235626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).